Information card for entry 2240112

Structure parameters

• Chemical name: Ammonium 3'-azido-3'-deoxythymidine-5'-aminocarbonylphosphonate hemihydrate
• Formula: C11 H19 N7 O7.5 P
• Calculated formula: C11 H19 N7 O7.5 P
• Title of publication: Crystal structure of ammonium 3'-azido-3'-deoxythymidine-5'-aminocarbonylphosphonate hemihydrate: an anti-HIV agent
• Authors of publication: Jasko, Maxim V.; Gurskaya, Galina V.; Kukhanova, Marina K.; Bushmarinov, Ivan S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 11
• Pages of publication: 396 - 399
• a: 18.5564 ± 0.0006 Å
• b: 18.5564 ± 0.0006 Å
• c: 10.1139 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3482.6 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes